1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea

C14H16F3N3OS — CID 2817611

IUPAC1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea
SMILESCNC(=O)N(C1=NCC(C)(C)S1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3OS/c1-13(2)8-19-12(22-13)20(11(21)18-3)10-6-4-5-9(7-10)14(15,16)17/h4-7H,8H2,1-3H3,(H,18,21)
InChIKeyKBHINPJFHKAXAH-UHFFFAOYSA-N
MW331.36 g/mol
LogP3.73
Rot. Bonds1

About 1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea

1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2817611) has the molecular formula C14H16F3N3OS and a molecular weight of 331.36 g/mol. Its IUPAC name is 1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID2817611
Molecular FormulaC14H16F3N3OS
Molecular Weight331.36 g/mol
Exact Mass331.10
IUPAC Name1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea
SMILESCNC(=O)N(C1=NCC(C)(C)S1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3OS/c1-13(2)8-19-12(22-13)20(11(21)18-3)10-6-4-5-9(7-10)14(15,16)17/h4-7H,8H2,1-3H3,(H,18,21)
InChIKeyKBHINPJFHKAXAH-UHFFFAOYSA-N
XLogP3.73
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea (CID 2817611) is 1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea is CNC(=O)N(C1=NCC(C)(C)S1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KBHINPJFHKAXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3OS/c1-13(2)8-19-12(22-13)20(11(21)18-3)10-6-4-5-9(7-10)14(15,16)17/h4-7H,8H2,1-3H3,(H,18,21).
What are the key properties of 1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea?
1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 331.36 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2817611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).